4-methoxy-3-(2-methylpropoxy)benzenethiol

C11H16O2S — CID 91656127

IUPAC4-methoxy-3-(2-methylpropoxy)benzenethiol
SMILESCOc1ccc(S)cc1OCC(C)C
InChIInChI=1S/C11H16O2S/c1-8(2)7-13-11-6-9(14)4-5-10(11)12-3/h4-6,8,14H,7H2,1-3H3
InChIKeyCVJPWQHWSMSYQW-UHFFFAOYSA-N
MW212.31 g/mol
LogP3.02
Rot. Bonds4

About 4-methoxy-3-(2-methylpropoxy)benzenethiol

4-methoxy-3-(2-methylpropoxy)benzenethiol (PubChem CID 91656127) has the molecular formula C11H16O2S and a molecular weight of 212.31 g/mol. Its IUPAC name is 4-methoxy-3-(2-methylpropoxy)benzenethiol.

Molecular Properties

Compound Name4-methoxy-3-(2-methylpropoxy)benzenethiol
PubChem CID91656127
Molecular FormulaC11H16O2S
Molecular Weight212.31 g/mol
Exact Mass212.09
IUPAC Name4-methoxy-3-(2-methylpropoxy)benzenethiol
SMILESCOc1ccc(S)cc1OCC(C)C
InChIInChI=1S/C11H16O2S/c1-8(2)7-13-11-6-9(14)4-5-10(11)12-3/h4-6,8,14H,7H2,1-3H3
InChIKeyCVJPWQHWSMSYQW-UHFFFAOYSA-N
XLogP3.02
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-methoxy-2-(2-methylpropoxy)-4-(trifluoromethyl)benzene
CID 163970226
sodium;3,4-dimethoxybenzenethiol;hydride
CID 175319936
1-[4-methoxy-3-(2-methylpropoxy)phenyl]propan-1-one
CID 91657177
3-[4-methoxy-3-(2-methylpropoxy)phenyl]propan-1-amine
CID 82161145
4-(bromomethyl)-2-methoxy-1-(2-methylpropoxy)benzene
CID 43141726
1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethanamine
CID 16788840
2-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylamino]ethanol
CID 110878918
1-chloro-1-[4-methoxy-3-(2-methylpropoxy)phenyl]butan-2-one
CID 82160992
1-[3-methoxy-4-(2-methylpropoxy)phenyl]propan-1-ol
CID 83952575
N-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl]-3,4-dimethylaniline
CID 39455864
(Z)-(diaminomethylideneamino)-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]azanium
CID 11935947
1-bromo-2-fluoro-5-methoxy-4-(2-methylpropoxy)benzene
CID 155923679

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-(2-methylpropoxy)benzenethiol?
The IUPAC name of 4-methoxy-3-(2-methylpropoxy)benzenethiol (CID 91656127) is 4-methoxy-3-(2-methylpropoxy)benzenethiol.
What is the SMILES notation for 4-methoxy-3-(2-methylpropoxy)benzenethiol?
The canonical SMILES for 4-methoxy-3-(2-methylpropoxy)benzenethiol is COc1ccc(S)cc1OCC(C)C.
What is the InChIKey of 4-methoxy-3-(2-methylpropoxy)benzenethiol?
The InChIKey is CVJPWQHWSMSYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2S/c1-8(2)7-13-11-6-9(14)4-5-10(11)12-3/h4-6,8,14H,7H2,1-3H3.
What are the key properties of 4-methoxy-3-(2-methylpropoxy)benzenethiol?
4-methoxy-3-(2-methylpropoxy)benzenethiol has a molecular weight of 212.31 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-(2-methylpropoxy)benzenethiol is sourced from PubChem (CID 91656127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).